1-(2,4-dihydroxyphenyl)-2-[4-(propan-2-yl)phenoxy]ethan-1-one

• ChemBase ID: 182091
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1(c(cc(cc1)O)O)C(=O)COc1ccc(cc1)C(C)C
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)COc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H18O4/c1-11(2)12-3-6-14(7-4-12)21-10-17(20)15-8-5-13(18)9-16(15)19/h3-9,11,18-19H,10H2,1-2H3
• InChIKey: QJGSIWBOOHBIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)-2-[4-(propan-2-yl)phenoxy]ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxyphenyl)-2-(4-isopropylphenoxy)ethanone

Database IDs

• PubChem SID: 164238001
• PubChem CID: 679582

CALCULATED PROPERTIES

• Acid pKa: 7.7987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.333513
• LogD (pH = 7.4): 4.1909137
• Log P: 4.3356752
• Molar Refractivity: 80.5755 cm^3
• Polarizability: 30.98711 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds